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Tools · Cheminformatics & Structure

Off-Target Predictor

Rank the human protein targets a molecule most resembles known actives of, with calibrated probabilities and the evidence behind each

Open in the appRun via API

Hardware and price

Price per run

What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.

Off-Target Predictor: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault5 min$0.042$0.024$0.015$0.009

In workflows

Chain it with other steps.

Each input and output has a data kind, so the builder only connects steps that fit.

Inputs

  • Molecules (list)SMILES, INCHI, MOLBLOCK

Outputs

  • ArchiveZIP
  • MoleculesSMILES
  • TableCSV

References

The method behind it.

  1. David Rogers, Mathew Hahn (2010). Extended-Connectivity Fingerprints. Journal of Chemical Information and Modeling. doi:10.1021/ci100050t (opens in a new tab)
  2. Barbara Zdrazil, Eloy Felix, Fiona Hunter et al. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Research. doi:10.1093/nar/gkad1004 (opens in a new tab)
  3. Michael J. Keiser, Bryan L. Roth, Blaine N. Armbruster et al. (2007). Relating protein pharmacology by ligand chemistry. Nature Biotechnology. doi:10.1038/nbt1284 (opens in a new tab)
  4. David Gfeller, Aurélien Grosdidier, Matthias Wirth et al. (2014). SwissTargetPrediction: a web server for target prediction of bioactive small molecules. Nucleic Acids Research. doi:10.1093/nar/gku293 (opens in a new tab)

Run via API

Submit it from your own code.

Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.

# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Content-Type: application/json" \
  -d '{"job_type": "offtarget-predict", "resource": "cpu", "payload": {}}'

# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Idempotency-Key: $(uuidgen)" \
  -H "Content-Type: application/json" \
  -d '{"job_name": "offtarget-predict-1", "job_type": "offtarget-predict", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

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